A MOLECULAR-DYNAMICS SIMULATION OF THE COMPLEX-FORMATION BETWEEN METHYL (R) (S)-2-CHLOROPROPIONATE AND KIS(3-O-ACETYL-2,6-DI-O-PENTYL)-BETA-CYCLODEXTRIN/

The energies of complexation of methyl (R)/(S)-2-chloropropionate [(R) /(S)-2] with akis(3-O-acetyl-2,6-di-O-pentyl)-beta-cyclodextrin (1) an d the structures of the corresponding complexes were determined by mol ecular-dynamcis (MD) simulations at 300 and 333 K. The geometry of the complexes, the conformations of complexed and uncomplexed 1 and (R)/( S)- 2 and the closest H-H distances between host and guest in the comp lexes were determined from the trajectories. The resuits correspond to the experimental findings from enantioselective gas chromatography.